6-amino-5-nitroso-2-sulfanylpyrimidin-4-ol

• ChemBase ID: 138020
• Molecular Formular: C4H4N4O2S
• Molecular Mass: 172.16516
• Monoisotopic Mass: 172.00549639
• SMILES: c1(c(nc(nc1O)S)N)N=O
• Canonical SMILES: O=Nc1c(N)nc(nc1O)S
• InChI: InChI=1S/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)
• InChIKey: UOWCFGBLAMCSFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitroso-2-sulfanylpyrimidin-4-ol
• IUPAC Traditional name: 6-amino-5-nitroso-2-sulfanylpyrimidin-4-ol
• Synonyms: 4-Amino-6-hydroxy-2-mercapto-5-nitrosopyrimidine; 6-Amino-5-nitroso-2-thiouracil; 4-氨基-6-羟基-2-巯基-5-亚硝基嘧啶; 6-氨基-5-亚硝基-2-硫脲嘧啶

Database IDs

• CAS Number: 1672-48-6
• MDL Number: MFCD00006076
• PubChem SID: 162232279
• PubChem CID: 2724406

CALCULATED PROPERTIES

• Acid pKa: 8.326243
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6052347
• LogD (pH = 7.4): 1.5591346
• Log P: 1.6058605
• Molar Refractivity: 43.5598 cm^3
• Polarizability: 14.567897 Å^3
• Polar Surface Area: 101.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C4H4N4O2S